[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate

C14H19BrNO2+ — CID 6937710

IUPAC[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](C[NH+]1CCCC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyFTGYIFWMHPWALZ-NSHDSACASA-O
MW313.21 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate

[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate (PubChem CID 6937710) has the molecular formula C14H19BrNO2+ and a molecular weight of 313.21 g/mol. Its IUPAC name is [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate
PubChem CID6937710
Molecular FormulaC14H19BrNO2+
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate
SMILESC[C@@H](C[NH+]1CCCC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1/t11-/m0/s1
InChIKeyFTGYIFWMHPWALZ-NSHDSACASA-O
XLogP1.67
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 4-bromobenzoate
CID 2357296
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
(1-Methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride
CID 23724168
1-Methyl-2-pyrrolidin-1-ylethyl 4-bromobenzoate
CID 17065287
3-(Dimethylamino)propyl 4-bromobenzoate
CID 2249179
2-(Dimethylamino)ethyl 3-bromobenzoate hydrochloride
CID 2912299
1-Morpholinopropan-2-yl 4-bromobenzoate hydrochloride
CID 2912794
1-Methyl-4-piperidinyl 4-bromobenzoate hydrochloride
CID 2942060
4-[(Methoxycarbonyl)amino]tetrahydro-3-thienyl 4-bromobenzoate
CID 2956424
3-Bromo-benzoic acid 2-diethylamino-ethyl ester
CID 6602554
2-[Isopropyl(methyl)amino]ethyl 2-bromobenzoate
CID 15945674
[(2S)-1-methylpyrrolidin-2-yl]methyl 4-bromobenzoate
CID 73347340

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate (CID 6937710) is [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate is C[C@@H](C[NH+]1CCCC1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate?
The InChIKey is FTGYIFWMHPWALZ-NSHDSACASA-O. The full InChI is InChI=1S/C14H18BrNO2/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12/h4-7,11H,2-3,8-10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate?
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate has a molecular weight of 313.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 6937710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).